ACCESSION: MSBNK-Eawag-EA265706
RECORD_TITLE: N,O-Didesmethylvenlafaxine; LC-ESI-ITFT; MS2; CE: 75%; R=7500; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 2657

CH$NAME: N,O-Didesmethylvenlafaxine
CH$NAME: 4-[1-(1-Hydroxycyclohexyl)-2-(methylamino)ethyl]phenol
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₅H₂₃NO₂
CH$EXACT_MASS: 249.1729
CH$SMILES: OC2(C(c1ccc(O)cc1)CNC)CCCCC2
CH$IUPAC: InChI=1S/C15H23NO2/c1-16-11-14(12-5-7-13(17)8-6-12)15(18)9-3-2-4-10-15/h5-8,14,16-18H,2-4,9-11H2,1H3
CH$LINK: CAS 135308-74-6
CH$LINK: PUBCHEM CID:3451347
CH$LINK: INCHIKEY MMSWXJSQCAEDLK-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 2693701
CH$LINK: COMPTOX DTXSID10891441

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 7500
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 4.9 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 250.1809
MS$FOCUSED_ION: PRECURSOR_M/Z 250.1802
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Spline
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.3.1

PK$SPLASH: splash10-0a4i-0900000000-49d9cecee89a0891f2a4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  79.0542 C6H7+ 1 79.0542 -0.72
  81.0699 C6H9+ 1 81.0699 0.16
  91.0545 C7H7+ 1 91.0542 2.45
  105.0697 C8H9+ 1 105.0699 -1.3
  107.0492 C7H7O+ 1 107.0491 0.27
  119.0491 C8H7O+ 1 119.0491 -0.18
  121.0648 C8H9O+ 1 121.0648 0.24
  131.0496 C9H7O+ 1 131.0491 3.12
  131.0855 C10H11+ 1 131.0855 -0.51
  133.0648 C9H9O+ 1 133.0648 -0.09
  135.0681 C8H9NO+ 1 135.0679 1.59
  144.0571 C10H8O+ 1 144.057 0.72
  145.065 C10H9O+ 1 145.0648 1.37
  147.081 C10H11O+ 1 147.0804 3.66
  159.0805 C11H11O+ 1 159.0804 0.24
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  79.0542 41969.7 60
  81.0699 82001.8 118
  91.0545 12417.1 18
  105.0697 83406.1 121
  107.0492 688577.4 999
  119.0491 11942.4 17
  121.0648 30878.8 44
  131.0496 12602.5 18
  131.0855 17794 25
  133.0648 352450.1 511
  135.0681 21142.2 30
  144.0571 18248 26
  145.065 83473.4 121
  147.081 10836.5 15
  159.0805 114664.7 166
//